Official file locations

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This document describes where files live, officially, on the cluster.

We have too many old copies of files. The intent is that we use this document to control the official location of files.

Organized by Topic

Where do we keep SMILES of big databases


Where do I look for dockable ZINC22


Where do I look for 2D SMILES of ZINC22


Organized by Location


This is where 3D databases of ZINC22 live. Within

  • The raw tarballs go in /nfs/exb/zinc22/tarballs/
  • 2D SMILES go


This is where the dockable version of zinc22 lives. It is organized by fine tranche HxxPyyy